2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]acetic acid

• ChemBase ID: 194305
• Molecular Formular: C17H24O3
• Molecular Mass: 276.37066
• Monoisotopic Mass: 276.17254463
• SMILES: C1(CC(OCC1)C(C)C)(CC(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CC1(CCOC(C1)C(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C17H24O3/c1-12(2)15-10-17(8-9-20-15,11-16(18)19)14-6-4-13(3)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H,18,19)
• InChIKey: ZSAAYPTYOKXXHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]acetic acid
• IUPAC Traditional name: [2-isopropyl-4-(4-methylphenyl)oxan-4-yl]acetic acid

Database IDs

• PubChem SID: 164250215
• PubChem CID: 5152880

CALCULATED PROPERTIES

• Acid pKa: 4.818013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8741758
• LogD (pH = 7.4): 1.1009202
• Log P: 3.6376042
• Molar Refractivity: 78.9952 cm^3
• Polarizability: 30.977947 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds